LAMMPS (30 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)

units           lj
atom_style      atomic

pair_style      lj/cut 2.5
pair_modify     shift yes

read_data       data.widom.lj
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4000000 9.4000000 9.4000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1000 atoms
  reading velocities ...
  1000 velocities
  read_data CPU = 0.003 seconds

pair_coeff      1 1 1.0 1.0 2.5
pair_coeff      1 2 1.5 0.8 2.0
pair_coeff      2 2 0.5 0.88 2.2

neighbor        0.3 bin
neigh_modify    delay 0 every 5 check yes

fix             mywidom all widom 10 100000 2 29494 0.75

fix             1 all langevin 0.75 0.75 0.1 48279 zero yes
fix             2 all nve

timestep        0.002

thermo_style    custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
thermo          10

run             100
Neighbor list info ...
  update every 5 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.181 | 3.181 | 3.181 Mbytes
Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] 
       0   0.75021245   -6.4204308   -5.2962374    7.2962696      830.584    1.2039721            0            0      830.584 
      10    0.7358936   -6.4405082   -5.3377717    7.1699962      830.584    1.2039721   -3.8577501     171.3429      830.584 
      20   0.75426414   -6.4267946   -5.2965298    7.2833985      830.584    1.2039721   -4.0708206    227.63895      830.584 
      30   0.72947489   -6.4064078   -5.3132896    7.3872583      830.584    1.2039721   -4.4304803     367.7146      830.584 
      40   0.73504751   -6.4248725   -5.3234038    7.2927069      830.584    1.2039721   -4.1904189    266.99373      830.584 
      50   0.76497439   -6.4352472   -5.2889331    7.3046861      830.584    1.2039721   -3.8628472    172.51133      830.584 
      60   0.75752861   -6.4147051   -5.2795485       7.4416      830.584    1.2039721   -3.5355467     111.5042      830.584 
      70   0.77775078   -6.4210798   -5.2556202    7.4473703      830.584    1.2039721   -3.4754802    102.92223      830.584 
      80   0.80937104   -6.4320008   -5.2191583    7.4121087      830.584    1.2039721   -3.9287513    188.35625      830.584 
      90   0.76321255   -6.4203633   -5.2766893    7.4307727      830.584    1.2039721   -4.2257529    279.87337      830.584 
     100   0.74561743   -6.4010576   -5.2837499      7.52907      830.584    1.2039721   -3.6817835     135.5099      830.584 
Loop time of 25.8264 on 1 procs for 100 steps with 1000 atoms

Performance: 669.082 tau/day, 3.872 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.08186    | 0.08186    | 0.08186    |   0.0 |  0.32
Neigh   | 0.023613   | 0.023613   | 0.023613   |   0.0 |  0.09
Comm    | 0.0053532  | 0.0053532  | 0.0053532  |   0.0 |  0.02
Output  | 0.00037837 | 0.00037837 | 0.00037837 |   0.0 |  0.00
Modify  | 25.715     | 25.715     | 25.715     |   0.0 | 99.57
Other   |            | 0.0005643  |            |       |  0.00

Nlocal:        1000.00 ave        1000 max        1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3049.00 ave        3049 max        3049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        46176.0 ave       46176 max       46176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46176
Ave neighs/atom = 46.176000
Neighbor list builds = 10
Dangerous builds = 0
Total wall time: 0:00:25
